2-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetic acid;2-[2-[4-(ethylcarbamoyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetic acid;2-[2-[4-(2-hydroxyacetyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetic acid;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]butanoic acid

C89H91N33O13 — CID 164956496

IUPAC2-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetic acid;2-[2-[4-(ethylcarbamoyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetic acid;2-[2-[4-(2-hydroxyacetyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetic acid;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]butanoic acid
SMILESCCC(C(=O)O)n1cnc2c(-n3ncc4ccccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21.CCNC(=O)N1CCN(c2nc(-n3ncc4ccccc43)c3ncn(CC(=O)O)c3n2)CC1.O=C(O)Cn1cnc2c(-n3ncc4ccccc43)nc(N3CCN(C(=O)C4CC4)CC3)nc21.O=C(O)Cn1cnc2c(-n3ncc4ccccc43)nc(N3CCN(C(=O)CO)CC3)nc21
InChIInChI=1S/C26H26N8O3.C22H22N8O3.C21H23N9O3.C20H20N8O4/c1-2-20(25(36)37)33-16-27-22-23(33)29-26(30-24(22)34-21-6-4-3-5-17(21)15-28-34)32-13-11-31(12-14-32)18-7-9-19(35)10-8-18;31-17(32)12-29-13-23-18-19(29)25-22(28-9-7-27(8-10-28)21(33)14-5-6-14)26-20(18)30-16-4-2-1-3-15(16)11-24-30;1-2-22-21(33)28-9-7-27(8-10-28)20-25-18-17(23-13-29(18)12-16(31)32)19(26-20)30-15-6-4-3-5-14(15)11-24-30;29-11-15(30)25-5-7-26(8-6-25)20-23-18-17(21-12-27(18)10-16(31)32)19(24-20)28-14-4-2-1-3-13(14)9-22-28/h3-10,15-16,20,35H,2,11-14H2,1H3,(H,36,37);1-4,11,13-14H,5-10,12H2,(H,31,32);3-6,11,13H,2,7-10,12H2,1H3,(H,22,33)(H,31,32);1-4,9,12,29H,5-8,10-11H2,(H,31,32)
InChIKeyBFYIUOSFMFLILO-UHFFFAOYSA-N
MW1830.92 g/mol
LogP5.53
Rot. Bonds21

About 2-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetic acid;2-[2-[4-(ethylcarbamoyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetic acid;2-[2-[4-(2-hydroxyacetyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetic acid;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]butanoic acid

2-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetic acid;2-[2-[4-(ethylcarbamoyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetic acid;2-[2-[4-(2-hydroxyacetyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetic acid;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]butanoic acid (PubChem CID 164956496) has the molecular formula C89H91N33O13 and a molecular weight of 1830.92 g/mol. Its IUPAC name is 2-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetic acid;2-[2-[4-(ethylcarbamoyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetic acid;2-[2-[4-(2-hydroxyacetyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetic acid;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]butanoic acid.

Molecular Properties

Compound Name2-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetic acid;2-[2-[4-(ethylcarbamoyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetic acid;2-[2-[4-(2-hydroxyacetyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetic acid;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]butanoic acid
PubChem CID164956496
Molecular FormulaC89H91N33O13
Molecular Weight1830.92 g/mol
Exact Mass1829.75
IUPAC Name2-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetic acid;2-[2-[4-(ethylcarbamoyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetic acid;2-[2-[4-(2-hydroxyacetyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetic acid;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]butanoic acid
SMILESCCC(C(=O)O)n1cnc2c(-n3ncc4ccccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21.CCNC(=O)N1CCN(c2nc(-n3ncc4ccccc43)c3ncn(CC(=O)O)c3n2)CC1.O=C(O)Cn1cnc2c(-n3ncc4ccccc43)nc(N3CCN(C(=O)C4CC4)CC3)nc21.O=C(O)Cn1cnc2c(-n3ncc4ccccc43)nc(N3CCN(C(=O)CO)CC3)nc21
InChIInChI=1S/C26H26N8O3.C22H22N8O3.C21H23N9O3.C20H20N8O4/c1-2-20(25(36)37)33-16-27-22-23(33)29-26(30-24(22)34-21-6-4-3-5-17(21)15-28-34)32-13-11-31(12-14-32)18-7-9-19(35)10-8-18;31-17(32)12-29-13-23-18-19(29)25-22(28-9-7-27(8-10-28)21(33)14-5-6-14)26-20(18)30-16-4-2-1-3-15(16)11-24-30;1-2-22-21(33)28-9-7-27(8-10-28)20-25-18-17(23-13-29(18)12-16(31)32)19(26-20)30-15-6-4-3-5-14(15)11-24-30;29-11-15(30)25-5-7-26(8-6-25)20-23-18-17(21-12-27(18)10-16(31)32)19(24-20)28-14-4-2-1-3-13(14)9-22-28/h3-10,15-16,20,35H,2,11-14H2,1H3,(H,36,37);1-4,11,13-14H,5-10,12H2,(H,31,32);3-6,11,13H,2,7-10,12H2,1H3,(H,22,33)(H,31,32);1-4,9,12,29H,5-8,10-11H2,(H,31,32)
InChIKeyBFYIUOSFMFLILO-UHFFFAOYSA-N
XLogP5.53
TPSA524.50 Ų
H-Bond Donors7
H-Bond Acceptors38
Rotatable Bonds21
Heavy Atoms135
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001830.92
LogP ≤ 55.53
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1038

Analyze 2-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetic acid;2-[2-[4-(ethylcarbamoyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetic acid;2-[2-[4-(2-hydroxyacetyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetic acid;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]butanoic acid with MolForge

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Related Compounds

2-[[2-[2-[4-(4-Hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetyl]amino]acetic acid
CID 155102812
Methyl 2-[[2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetyl]amino]acetate
CID 155103029
3-N,3-N-dimethyl-1-N-[3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-yl]benzene-1,3-diamine;3-N,3-N-dimethyl-1-N-[3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]benzene-1,3-diamine;N-(4-imidazol-1-ylphenyl)-3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;4-[[3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]phenol
CID 157480661
sodium;azane;5-chloro-3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidine;methanol;(1S,4S)-4-[[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopent-2-ene-1-carboxamide;(1R,4S)-4-[[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopent-2-ene-1-carboxamide;(1S,4S)-4-[[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopent-2-ene-1-carboxylic acid;(1R,4S)-4-[[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopent-2-ene-1-carboxylic acid;methyl (1R,4S)-4-aminocyclopent-2-ene-1-carboxylate;methyl (1R,4S)-4-[[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopent-2-ene-1-carboxylate;hydroxide
CID 157554880
4-[4-amino-1-[[2-(2-fluorophenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-pyridin-2-one;2-[4-[4-amino-1-[(2-phenylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]pyrazol-1-yl]ethanol;4-[4-amino-1-[(2-phenylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-pyridin-2-one;3-[4-amino-1-[[2-(pyrrolidin-1-ylmethyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
CID 158368289
3-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-N-methylpropanamide;2-[4-amino-1-[2-(2-methylimidazol-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol;2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-4-fluoro-1H-indol-5-ol;2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-6-fluoro-1H-indol-5-ol
CID 158524605
2-[[4-(2,5-Dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]ethanol;2-[[9-ethyl-6-(4-methoxyanilino)purin-2-yl]amino]ethanol;2-[[4-(4-fluoroanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]ethanol;2-[[6-(4-methylanilino)-9-phenylpurin-2-yl]amino]ethanol;2-[[4-(4-methylanilino)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]ethanol;2-[(1-methyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-6-yl)amino]ethanol
CID 159046394
5-[[4-Amino-3-(2-cyclopropylethynyl)pyrazolo[3,4-b]pyridin-1-yl]methyl]-1-methyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one;2-[[4-amino-3-(4-fluoro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-6-ethanimidoyl-5-(methylamino)-3-(2-methylphenyl)pyrimidin-4-one;2-[[4-amino-3-(3-hydroxyprop-1-ynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-6-ethanimidoyl-5-(methylamino)-3-(2-methylphenyl)pyrimidin-4-one;2-[(6-aminopurin-9-yl)methyl]-6-ethanimidoyl-5-(methylamino)-3-(2-methylphenyl)pyrimidin-4-one
CID 161491265
5-[[4-Amino-3-(2-cyclopropylethynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1-methyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one;2-[[4-amino-3-(4-fluoro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-6-ethanimidoyl-5-(methylamino)-3-(2-methylphenyl)pyrimidin-4-one;2-[[4-amino-3-(3-hydroxyprop-1-ynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-6-ethanimidoyl-5-(methylamino)-3-(2-methylphenyl)pyrimidin-4-one;2-[(6-aminopurin-9-yl)methyl]-6-ethanimidoyl-5-(methylamino)-3-(2-methylphenyl)pyrimidin-4-one
CID 161837585
2-chloro-6-indazol-1-yl-7H-purine;2-chloro-6-indazol-1-yl-9-pyridin-3-ylpurine;4-[4-(6-indazol-1-yl-9-pyridin-3-ylpurin-2-yl)piperazin-1-yl]phenol;4-piperazin-1-ylphenol;pyridin-3-ylboronic acid
CID 164950071
2-[2,6-bis(3-oxo-1H-isoindol-2-yl)purin-9-yl]acetic acid;2-[6-(1,3-dihydroisoindol-2-yl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(triazolo[4,5-b]pyridin-3-yl)purin-9-yl]acetic acid;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(triazolo[4,5-c]pyridin-3-yl)purin-9-yl]acetic acid
CID 164950577
1-[9-(Carboxymethyl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-6-yl]indazole-5-carboxylic acid;2-[6-[5-(hydroxymethyl)indazol-1-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-7-yl]propanoic acid;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]propanoic acid
CID 164952731

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetic acid;2-[2-[4-(ethylcarbamoyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetic acid;2-[2-[4-(2-hydroxyacetyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetic acid;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]butanoic acid?
The IUPAC name of 2-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetic acid;2-[2-[4-(ethylcarbamoyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetic acid;2-[2-[4-(2-hydroxyacetyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetic acid;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]butanoic acid (CID 164956496) is 2-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetic acid;2-[2-[4-(ethylcarbamoyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetic acid;2-[2-[4-(2-hydroxyacetyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetic acid;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]butanoic acid.
What is the SMILES notation for 2-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetic acid;2-[2-[4-(ethylcarbamoyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetic acid;2-[2-[4-(2-hydroxyacetyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetic acid;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]butanoic acid?
The canonical SMILES for 2-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetic acid;2-[2-[4-(ethylcarbamoyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetic acid;2-[2-[4-(2-hydroxyacetyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetic acid;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]butanoic acid is CCC(C(=O)O)n1cnc2c(-n3ncc4ccccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21.CCNC(=O)N1CCN(c2nc(-n3ncc4ccccc43)c3ncn(CC(=O)O)c3n2)CC1.O=C(O)Cn1cnc2c(-n3ncc4ccccc43)nc(N3CCN(C(=O)C4CC4)CC3)nc21.O=C(O)Cn1cnc2c(-n3ncc4ccccc43)nc(N3CCN(C(=O)CO)CC3)nc21.
What is the InChIKey of 2-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetic acid;2-[2-[4-(ethylcarbamoyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetic acid;2-[2-[4-(2-hydroxyacetyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetic acid;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]butanoic acid?
The InChIKey is BFYIUOSFMFLILO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N8O3.C22H22N8O3.C21H23N9O3.C20H20N8O4/c1-2-20(25(36)37)33-16-27-22-23(33)29-26(30-24(22)34-21-6-4-3-5-17(21)15-28-34)32-13-11-31(12-14-32)18-7-9-19(35)10-8-18;31-17(32)12-29-13-23-18-19(29)25-22(28-9-7-27(8-10-28)21(33)14-5-6-14)26-20(18)30-16-4-2-1-3-15(16)11-24-30;1-2-22-21(33)28-9-7-27(8-10-28)20-25-18-17(23-13-29(18)12-16(31)32)19(26-20)30-15-6-4-3-5-14(15)11-24-30;29-11-15(30)25-5-7-26(8-6-25)20-23-18-17(21-12-27(18)10-16(31)32)19(24-20)28-14-4-2-1-3-13(14)9-22-28/h3-10,15-16,20,35H,2,11-14H2,1H3,(H,36,37);1-4,11,13-14H,5-10,12H2,(H,31,32);3-6,11,13H,2,7-10,12H2,1H3,(H,22,33)(H,31,32);1-4,9,12,29H,5-8,10-11H2,(H,31,32).
What are the key properties of 2-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetic acid;2-[2-[4-(ethylcarbamoyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetic acid;2-[2-[4-(2-hydroxyacetyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetic acid;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]butanoic acid?
2-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetic acid;2-[2-[4-(ethylcarbamoyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetic acid;2-[2-[4-(2-hydroxyacetyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetic acid;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]butanoic acid has a molecular weight of 1830.92 g/mol, XLogP of 5.53, 21 rotatable bonds, 7 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetic acid;2-[2-[4-(ethylcarbamoyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetic acid;2-[2-[4-(2-hydroxyacetyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetic acid;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]butanoic acid is sourced from PubChem (CID 164956496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).